1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 426949
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(nc(nc1N1CCN(CC1)CCOC)C1CCCC1)n(nc2)C
• Canonical SMILES: COCCN1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H28N6O/c1-22-17-15(13-19-22)18(21-16(20-17)14-5-3-4-6-14)24-9-7-23(8-10-24)11-12-25-2/h13-14H,3-12H2,1-2H3
• InChIKey: DPZUHWWHVHBGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(2-methoxyethyl)piperazine
• 别名: 6-cyclopentyl-4-[4-(2-methoxyethyl)-1-piperazinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49283937
• LogD (pH = 7.4): 2.1150346
• Log P: 2.4393783
• 摩尔折射率: 110.9673 cm^3
• 极化性: 37.87238 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5